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Theoretical Methods and Heterogeneous Reactions

The work in my group covers a broad spectrum from method development to the calculation of molecular properties up to modeling heterogeneous recactions, for example in electrocatalysis. In the work on algorithms, the group is embedded in the ORCA development effords while in method development we focus on novel schemes for solving the FCI problem or grand canonical appraoches for applying DFT in electrochemistry. Applications cover intermolecular interactions, NMR spectroscopy, the description of nanoparticles on surfaces up to properties and processes in materials science and electrochemistry.

Alexander A. Auer

Prof. Dr. Alexander A. Auer

since 2018
Group Leader at the Max-Planck-Institut für Kohlenforschung
2011-2017
Group Leader at the Max-Planck Institute for Chemical Energy Conversion
2010
Honorary Professor, TU Chemnitz
2009-2011
Group Leader at the MPI für Eisenforschung, Düsseldorf, Germany
2004-2009
Junior Professor at the TU Chemnitz, Germany
2003
Post doc at the University of Waterloo, Canada
2002
Post doc at the University of Princeton, USA
2002
PhD at the University of Mainz, Germany
1999
Visiting Student PhD, University Oslo, Norway
1993-1998
Chemistry Studies at the University Köln, Gemany (Diploma: 1998)
since 2015
Representative of the GDCh Ruhr

 

  • Böhm, K. H., Auer, A. A., Espig, M., 2016Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format, J. Chem. Phys., 144, 12. DOI: 10.1063/1.4953665.
  • Auer, A. A., Cap, S., Antonietti, M., Cherevko, S., Deng, X., Papakonstantinou, G., Sundmacher, K., Brüller, S., Antonyshyn, I., Dimitratos, N., Davis, R. J., Böhm, K.-H., Fechler, N., Freakley, S., Grin, Y., Gunnoe, B. T., Haj-Hariri, H., Hutchings, G., Liang, H., Mayrhofer, K. J. J., Müllen, K., Neese, F., Ranjan, Ch., Sankar, M., Schlögl, R., Schüth, F.,  Spanos, I., Stratmann, M., Tüysüz, H., Vidakovic-Koch, T., Yi, Y., G., 2016MAXNET Energy - Focusing Research in Chemical Energy Conversion on the Electrocatalytic Oxygen Evolution, Green, 5, 1-6, 7-21 DOI:10.1515/green-2015-0021. 
  • Kitschke, P., Walter, M., Rüffer, T., Seifert, A., Speck, F., Seyller, T., Spange, S., Lang, H., Auer, A. A., Kovalenko, M. V., Mehring,  M., 2016Porous Ge@C materials via twin polymerization of germanium(II) salicyl alcoholates for Li-ion batteries, Journal of Materials Chemistry A, 4, 7, 2705-2719 DOI: 10.1039/c5ta09891b.
  • Schneider, W. B., Auer, A. A., 2015: Nanoparticles in Electrocatalysis and Theory, Bunsenmagazin, 17, 16-23.
  • Kitschke, P., Mertens, L., Rüffer, T., Lang, H., Auer, A. A., Mehring, M., 2015: From a Germylene to an "Inorganic Adamantane": {Ge-4(-O)(2)(-OH)(4)}{W(CO)(5)}(4) center dot 4THF, Eur. J. Inorg. Chem., 4996-5002. DOI: 10.1002/ejic.201500761.
  • Kempe, P., Löschner, T., Auer, A. A., Seifert, A., Cox, G., Spange, S., 2014: Thermally Induced Twin Polymerization of 4H-1,3,2-Benzodioxasilines, Chem. Eur. J., 20, 8040-8053. DOI: 10.1002/chem.201400038.
  • Kitschke, P; Auer, A. A.; Loschner, T ; Seifert, A; Spange, S; Ruffer, T; Lang, H; Mehring, M, 2014Microporous Carbon and Mesoporous Silica by Use of Twin Polymerization: An Integrated Experimental and Theoretical Approach to Precursor Reactivity, ChemPlusChem, 79, 7, 1009-1023.
  • Schneider, W. B., Auer, A. A., 2014: Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein J. Nanotechnol., 5, 668-676. DOI: 10.3762/bjnano.5.79.
  • Kempe, P; Loschner, T; Auer, A. A.; Seifert, A; Cox, G; Spange, S, 2014Thermally Induced Twin Polymerization of 4H-1,3,2-Benzodioxasilines, Chemistry  Eur. Journal, 20, 26, 8040-8053.
  • Schneider, WB; Auer, A. A., 2014Constant chemical potential approach for quantum chemical calculations in electrocatalysis, Beilstein Journal of Nanotechnology, 5, 668-676.
  • Boehm, KH; Banert, K; Auer, A. A., 2014Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings, Molecules, 19,4, 5301-5312.
  • Kitschke, P ; Auer, A. A. ; Seifert, A ; Ruffer, T ; Lang, H ; Mehring, M 2014Synthesis, characterization and Twin Polymerization of a novel dioxagermine, Inorg. Chimica Acta, 409, 472-478.
  • Benedikt, U.; Boehm, K. H.; Auer, A.A., 2013Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation. Journal of Chemical Physics Volume: 139 Issue: 22 Article Number: 224101 DOI: 10.1063/1.4833565.
  • Schneider, W.B., Benedikt, U. and Auer, A.A., 2013Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study, Chemphyschem, 14, 2984.
  • Katsounaros, I., Schneider, W.B., Meier, J.C., Benedikt, U., Biedermann, P.U., Cuesta, A., Auer, A.A. and Mayrhofer, K.J.J., 2013The impact of spectator species on the interaction of H2O2 with platinum - implications for the oxygen reduction reaction pathways, Physical Chemistry Chemical Physics, 15, 8058.
  • Benedikt, U., Schneider, W.B. and Auer, A.A., 2013Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential, Physical Chemistry Chemical Physics, 15, 2712.
  • Kettner, M., Schneider, W.B. and Auer, A.A., 2012Computational Study of Pt/Co Core-Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity, Journal of Physical Chemistry C, 116, 15432.
  • Auer, A.A., Richter, A., Berezkin, A.V., Guseva, D.V. and Spange, S., 2012Theoretical Study of Twin Polymerization - From Chemical Reactivity to Structure Formation, Macromolecular Theory and Simulations, 21, 615.

Researcher ID

Research Topics

Quantum Chemistry in Materials Sciences
Quantum Chemistry in Materials Sciences

Quantum Chemistry in Materials Sciences

Calculations of parameters of the NMR spectrscopy
Calculations of parameters of the NMR spectrscopy

Calculations of parameters of the NMR spectrscopy

Tensor decomposition approaches for the solution of the Schrödinger Equation
Tensor decomposition approaches for the solution of the Schrödinger Equation

Tensor decomposition approaches for the solution of the Schrödinger Equation

Intermolecular interactions in heavy main group element compounds
Intermolecular interactions in heavy main group element compounds

Intermolecular interactions in heavy main group element compounds

Modelling catalysts and reactions in electrochemistry
Modelling catalysts and reactions in electrochemistry

Modelling catalysts and reactions in electrochemistry

The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.
The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.

The MAXNET Energy research compound: MPG focus on electrocatalytic energy conversion processes.

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  • Prof. Dr. Alexander A. Auer

    Prof. Dr. Auer, Alexander A.

    +49 (0)208 306 - 3581

     

  • Dr. Małgorzata Ewa Krasowska

    Dr. Krasowska, Małgorzata Ewa

    +49 (0)208 306 - 3584

     

  • Dr. Corentin Poidevin

    Dr. Poidevin, Corentin

    +49 (0)208 306 - 3582

     

  • Dr. Johann Valentin Pototschnik

    Dr. Pototschnik, Johann Valentin

     

  •  Georgi Lazarov Stoychev

    Stoychev, Georgi Lazarov

    +49 (0)208 306 - 3582

     

  • Dr. Jonathon Eric Vandezande

    Dr. Vandezande, Jonathon Eric

    +49 (0)208 306 - 3582